Molecule ID: mol5073
SMILES: c1cnc2c(c1)ccc1cccnc12
InChI: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.02 | QSARToolbox | 2 » 1 |
| 1.92 | QSARToolbox | 2 » 1 |
| 2.04 | Datawarrior | 2 » 1 |
| 2.16 | QSARToolbox | 2 » 1 |
| 2.16 | QSARToolbox | 2 » 1 |
| 2.18 | QSARToolbox | 2 » 1 |
| 4.14 | QSARToolbox | 1 » 0 |
| 4.17 | QSARToolbox | 1 » 0 |
| 4.45 | QSARToolbox | 1 » 0 |
| 4.48 | QSARToolbox | 1 » 0 |
| 4.64 | QSARToolbox | 1 » 0 |
| 4.77 | QSARToolbox | 1 » 0 |
| 4.86 | QSARToolbox | 1 » 0 |
| 4.90 | QSARToolbox | 1 » 0 |
| 4.96 | Datawarrior | 1 » 0 |
| 4.96 | OCHEM | 1 » 0 |
| 4.99 | QSARToolbox | 1 » 0 |
| 4.99 | QSARToolbox | 1 » 0 |
| 5.01 | QSARToolbox | 1 » 0 |
| 5.02 | QSARToolbox | 1 » 0 |
| 5.05 | QSARToolbox | 1 » 0 |
| 6.92 | QSARToolbox | 1 » 0 |
| 8.20 | QSARToolbox | 1 » 0 |